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CC(=O)Nc1ccc(S(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])c(/N=N/c3ccccc3)c(O)c12.[Na+].[Na+]
CC(=O)Nc1ccc(S(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])c(/N=N/c3ccccc3)c(O)c12.[Na+].[Na+]
Optimized 10
CC(=O)Nc1ccc(S(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])c(/C=C/c3ccccc3)c(F)c12
C20H14FNO7S2-2
MolWeight463.46
TPSA143.5
logP2.92
QED0.45
SAscore3.26
Similarity0.63
CC(=O)Nc1ccc(S(=O)(=O)O)c2nc(/N=N/c3ccccc3F)c(S(=O)(=O)[O-])cc12
C17H12FN4O7S2-
MolWeight467.44
TPSA178.28
logP2.9
QED0.42
SAscore3.29
Similarity0.55
CC(=O)Nc1ccc(S(=O)(=O)[O-])c2cc(Nc3ccccc3[N+](=O)[O-])c(O)cc2c1=O
C19H14N3O8S-
MolWeight444.4
TPSA178.77
logP2.42
QED0.23
SAscore2.91
Similarity0.48
CC(=O)Nc1ccc(C)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)[O-])c(-c2ccccc2)n1
C20H18N3O6S2-
MolWeight460.51
TPSA145.36
logP2.72
QED0.54
SAscore2.64
Similarity0.47
CC(=O)Nc1c(S(=O)(=O)O)cc(S(=O)(=O)[O-])c(/N=N/c2ccccc2F)c1C(=O)O
C15H11FN3O9S2-
MolWeight460.4
TPSA202.69
logP2.05
QED0.42
SAscore3.26
Similarity0.46
CC(=O)Nc1ccc(S(=O)(=O)[O-])c(C=C(O)c2cccc(S(=O)(=O)[O-])c2)c1Cl
C16H12ClNO8S2-2
MolWeight445.86
TPSA163.73
logP2.16
QED0.4
SAscore3.33
Similarity0.45
CC(=O)Nc1ccc(S(=O)(=O)[O-])c2cc(C(O)CN(C)C)c(-c3ccccc3)cc12
C22H23N2O5S-
MolWeight427.5
TPSA109.77
logP2.96
QED0.58
SAscore3.24
Similarity0.45
CC(=O)Nc1ccc(S(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])c(C(=O)NCC=CCO)cc12
C17H16N2O9S2-2
MolWeight456.45
TPSA192.83
logP-0.12
QED0.38
SAscore3.43
Similarity0.43
CC(=O)Nc1ccc(S(=O)(=O)O)c(O)c1S(=O)(=O)N=C(O)c1ccccc1O
C15H14N2O9S2
MolWeight430.42
TPSA190.66
logP1.0
QED0.26
SAscore2.84
Similarity0.43
CC(=O)Nc1ccc(S(=O)(=O)[O-])c(C)c1C(=O)N[C@]1(Cc2ccccc2)CC1C(=O)O
C21H21N2O7S-
MolWeight445.47
TPSA152.7
logP1.67
QED0.55
SAscore3.8
Similarity0.39
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)509.43
???
Molecular Refractivity (MR)106.461
???
Volume366
???
Density1.392
???
pKa4.973
???
Check Acidacid
???
nHA10
???
nHD2
???
nRot5
???
nRing3
???
MaxRing10
???
nHet15
???
fChar0
???
nRig23
???
Flexibility0.217
???
Stereo Centers0
???
TPSA188.45
???
logS-2.84
???
logP-3.265
???
Medicinal Chemistry
QED0.204
???
SAscore3.558
???
SCscore2.419
???
Fsp30.056
???
NPscore-0.674
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS1 alert(s)
???
ALARM NMR Rule8 alert(s)
???
BMS Rule2 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.58
???
MDCK Permeability-6.1e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB58.906%
???
VD0.19
???
BBB Penetration---
???
Fu34.292%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.574
???
T1/20.045
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization--
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors-0.277
???
IGC501.947
???
LC50FM4.557
???
LC50DM5.345
???
Tox21 Pathway
NR-AR---
???
NR-AR-LBD---
???
NR-AhR---
???
NR-Aromatase---
???
NR-ER--
???
NR-ER-LBD---
???
NR-PPAR-gamma---
???
SR-ARE-
???
SR-ATAD5---
???
SR-HSE---
???
SR-MMP---
???
SR-p53---
???
Toxicophore Rules
Acute Toxicity Rule0 alert(s)
???
Genotoxic Carcinogenicity Rule9 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule7 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule2 alert(s)
???
FAF-Drugs4 Rule5 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor--
???